1-cyclopropyl-N-[2-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 750382
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc(c(cc1)C)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N2O2/c1-12-3-4-14(9-13(12)2)7-8-19-18(22)15-10-17(21)20(11-15)16-5-6-16/h3-4,9,15-16H,5-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: LXUXSNDDPIEAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9449937
• LogD (pH = 7.4): 1.9449939
• Log P: 1.9449939
• 摩尔折射率: 86.6206 cm^3
• 极化性: 33.229702 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5